1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione

C21H14F3N3O3S — CID 110590733

IUPAC1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(OC(F)(F)F)cc2)=C(c2cccs2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)30-15-5-3-14(4-6-15)26-18-17(16-2-1-11-31-16)19(28)27(20(18)29)12-13-7-9-25-10-8-13/h1-11,26H,12H2
InChIKeyUTSHNQCWGZRLIQ-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.43
Rot. Bonds6

About 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione

1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione (PubChem CID 110590733) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
PubChem CID110590733
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(OC(F)(F)F)cc2)=C(c2cccs2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)30-15-5-3-14(4-6-15)26-18-17(16-2-1-11-31-16)19(28)27(20(18)29)12-13-7-9-25-10-8-13/h1-11,26H,12H2
InChIKeyUTSHNQCWGZRLIQ-UHFFFAOYSA-N
XLogP4.43
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590755
3-[4-(diethylamino)anilino]-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590741
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
3-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590735
1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110552783
1-benzyl-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590782
1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110591110
1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590769
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
3-(4-methoxyanilino)-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590808
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586188
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590638

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione (CID 110590733) is 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione is O=C1C(Nc2ccc(OC(F)(F)F)cc2)=C(c2cccs2)C(=O)N1Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The InChIKey is UTSHNQCWGZRLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c22-21(23,24)30-15-5-3-14(4-6-15)26-18-17(16-2-1-11-31-16)19(28)27(20(18)29)12-13-7-9-25-10-8-13/h1-11,26H,12H2.
What are the key properties of 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione has a molecular weight of 445.42 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-thiophen-2-yl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110590733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).